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Computationally docked structures of congeneric ligands similar to BDBM24639. This Compound is an exact match to PDB HET ID LZ7 in crystal structure 2VTN, and this crystal structure was used to guide the docking calculations.
Protein 2VTN
Reference LZ7, BDBM24639
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24636 2VTN-results_24636.mol2 5.1762 97000
BDBM24638 2VTN-results_24638.mol2 5.1673 85000
BDBM24639 2VTN-results_24639.mol2 5.9479 850
BDBM24640 2VTN-results_24640.mol2 5.8063 730
BDBM24641 2VTN-results_24641.mol2 6.6491 1600
BDBM24642 2VTN-results_24642.mol2 6.0769 90
BDBM24643 2VTN-results_24643.mol2 5.8652 140
BDBM24644 2VTN-results_24644.mol2 5.8782 3
BDBM24645 2VTN-results_24645.mol2 6.0518 25
BDBM24646 2VTN-results_24646.mol2 6.3223 12
BDBM24647 2VTN-results_24647.mol2 6.2045 19
BDBM24648 2VTN-results_24648.mol2 6.0061 38
BDBM24649 2VTN-results_24649.mol2 7.4076 140
BDBM24650 2VTN-results_24650.mol2 6.8889 44
BDBM24651 2VTN-results_24651.mol2 7.3703 750
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZ7 from the 2VTN is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.
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